5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3-[(E)-3-methylbut-1-enyl]chromen-4-one
PubChem CID: 10948598
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3-[(E)-3-methylbut-1-enyl]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C21H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJROYLPVIJTJAA-RUDMXATFSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.627 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.051 |
| Compound Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3-[(E)-3-methylbut-1-enyl]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.919305518518518 |
| Inchi | InChI=1S/C21H20O6/c1-11(2)4-9-14-18(24)17-16(10-15(23)21(26-3)19(17)25)27-20(14)12-5-7-13(22)8-6-12/h4-11,22-23,25H,1-3H3/b9-4+ |
| Smiles | CC(C)/C=C/C1=C(OC2=C(C1=O)C(=C(C(=C2)O)OC)O)C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Kirinense (Plant) Rel Props:Source_db:cmaup_ingredients